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    Nonlinear optical response of Lin ClK (n=1-6) superalkali clusters
    (Walter De Gruyter Gmbh, 2024) Senturk, Suekrue; Ekincioglu, Yavuz; Dogan, Umit
    The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic Li-n ClK (n = 1-6) clusters were studied within the density functional theory. Based on the dissociation energy, second order energy difference and GH-L (HOMO-LUMO gap), the Lin ClK (n = 2, 4, 6) clusters are more stable. According to their ionization energies, the clusters can be classified as a superalkali. From the NBO analysis, the clusters are excess electron systems. The obtained first static hyperpolarizability (beta(o)) values are in the range of 1.56 x 10(4) - 4.33 x 10(4) au while the second static hyperpolarizability vary within 2.47 x 10(6) au to 13.9 x 10(6) au for the Li-n ClK (n = 1-6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the Li5ClK is transparent in the deep UV region (lambda < 300 nm) among the superalkalis indicating that the Li5ClK superalkali can be a candidate structure as new member of NLO materials.